Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks.

AlphaNet: Scaling Up Local Frame-based Atomistic Foundation Model.

Optimal transport for generating transition states in chemical reactions.

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models.

React-OT: Optimal Transport for Generating Transition State in Chemical Reactions.

Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model.